title: Microsolvation of HCl within cold NH3 clusters.
abstract: The solid state solvation of HCl molecules with small ammonia clusters at an average temperature of 100 K was investigated by on-the-fly molecular dynamics methodology. Structures close to the proton jump from HCl molecule to the ammonia have been further checked with the MP2/aug-cc-pvDZ calculations. Ionization of HCl and/or sharing of the proton were found. Two Zundel-type ions were observedone with proton being shared between ammonium ion and Cl (-) anion (Cl (-)...H (+)...NH 3) in all complexes, and the second, between hydrogen chloride and Cl (-) anion in the HCl...Cl (-)...NH 4 (+)...(NH 3) 2 complex. However, in contrast to methanol clusters, ammonia clusters are not good for the proton wires since once the proton moves to ammonia, it is localized on the ammonium ion units.
authors.affiliation: Department of Chemistry, Suleyman Demirel University, 32260 Isparta, Turkey.
authors.forename: Paweł
authors.initials: P
authors.lastname: Siuda
authors.forename: Nevin
authors.initials: N
authors.lastname: Uras-Aytemiz
authors.forename: Joanna
authors.initials: J
authors.lastname: Sadlej
mesh_terms: D000641:Ammonia / Q000737:chemistry*; D003198:Computer Simulation; D006851:Hydrochloric Acid / Q000737:chemistry*; D046911:Macromolecular Substances / Q000737:chemistry; D008832:Microchemistry; D008956:Models, Chemical; D012995:Solubility; D013696:Temperature
chemical_list: D046911:Macromolecular Substances; D000641:Ammonia; D006851:Hydrochloric Acid